GENERAL INFO

Title: 000093100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1760.32648219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5552 0.0583 -0.0002 1.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5056 -80.5536 -85.2427 5.9178 0.0000 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1760.32647800 Eh
Zero-point correction 0.077255 Eh
Thermal correction to Energy 0.087809 Eh
Thermal correction to Enthalpy 0.088753 Eh
Thermal correction to Gibbs Free Energy 0.040289 Eh
Sum of electronic and zero-point Energies -1760.249223 Eh
Sum of electronic and thermal Energies -1760.238669 Eh
Sum of electronic and thermal Enthalpies -1760.237725 Eh
Sum of electronic and thermal Free Energies -1760.286189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5519 0.1136 0.0002 1.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1181 -80.9698 -85.2427 -5.9460 0.0002 0.0007

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